CID 6879305

4-({(e)-[4-(benzyloxy)-3-methoxyphenyl]methylidene}amino)-5-(3-chlorophenyl)-4h-1,2,4-triazole-3-thiol

Structural Information

Molecular Formula
C23H19ClN4O2S
SMILES
COC1=C(C=CC(=C1)/C=N/N2C(=NNC2=S)C3=CC(=CC=C3)Cl)OCC4=CC=CC=C4
InChI
InChI=1S/C23H19ClN4O2S/c1-29-21-12-17(10-11-20(21)30-15-16-6-3-2-4-7-16)14-25-28-22(26-27-23(28)31)18-8-5-9-19(24)13-18/h2-14H,15H2,1H3,(H,27,31)/b25-14+
InChIKey
HXZFVUYQCKKUMR-AFUMVMLFSA-N
Compound name
3-(3-chlorophenyl)-4-[(E)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

450.09174 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 451.09902 206.7
[M+Na]+ 473.08096 223.9
[M+NH4]+ 468.12556 213.7
[M+K]+ 489.05490 213.5
[M-H]- 449.08446 214.0
[M+Na-2H]- 471.06641 217.6
[M]+ 450.09119 212.1
[M]- 450.09229 212.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.